diethyl 2-(2-phenylsulfanylacetyl)iminobutanedioate

C16H19NO5S — CID 163812661

IUPACdiethyl 2-(2-phenylsulfanylacetyl)iminobutanedioate
SMILESCCOC(=O)C/C(=N\C(=O)CSc1ccccc1)C(=O)OCC
InChIInChI=1S/C16H19NO5S/c1-3-21-15(19)10-13(16(20)22-4-2)17-14(18)11-23-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3/b17-13+
InChIKeyNOQFCNUZCHSENO-GHRIWEEISA-N
MW337.40 g/mol
LogP2.26
Rot. Bonds8

About diethyl 2-(2-phenylsulfanylacetyl)iminobutanedioate

diethyl 2-(2-phenylsulfanylacetyl)iminobutanedioate (PubChem CID 163812661) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is diethyl 2-(2-phenylsulfanylacetyl)iminobutanedioate.

Molecular Properties

Compound Namediethyl 2-(2-phenylsulfanylacetyl)iminobutanedioate
PubChem CID163812661
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Namediethyl 2-(2-phenylsulfanylacetyl)iminobutanedioate
SMILESCCOC(=O)C/C(=N\C(=O)CSc1ccccc1)C(=O)OCC
InChIInChI=1S/C16H19NO5S/c1-3-21-15(19)10-13(16(20)22-4-2)17-14(18)11-23-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3/b17-13+
InChIKeyNOQFCNUZCHSENO-GHRIWEEISA-N
XLogP2.26
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(2-phenylsulfanylacetyl)propanedioate
CID 65143774
ethyl 2-(2-phenylsulfanylethylamino)acetate
CID 60681841
ethyl 2-hydroxy-2-[(2-phenylsulfanylacetyl)amino]acetate
CID 121015373
ethyl 2-[5-[(2-phenylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]acetate
CID 665313
ethyl 2-(phenylsulfanylamino)acetate
CID 10910831
ethyl 3-hydroxy-4-(4-methylphenyl)sulfanyl-2-phenyldiazenylbut-2-enoate
CID 135518877
ethyl 3-oxo-4-(4-propan-2-ylphenyl)sulfanylbutanoate
CID 60743529
benzene;ethyl 3-oxobutanoate
CID 142838221
diethyl 2-(carbamoylhydrazinylidene)butanedioate
CID 131879435
diethyl 3-benzylimino-2-(2,2,2-trifluoro-1-hydroxyethylidene)pentanedioate;hydrate
CID 173374380
ethyl 2-phenyliminobutanoate
CID 158237119
benzamide;3-ethoxy-3-oxopropanoic acid
CID 174904101

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-phenylsulfanylacetyl)iminobutanedioate?
The IUPAC name of diethyl 2-(2-phenylsulfanylacetyl)iminobutanedioate (CID 163812661) is diethyl 2-(2-phenylsulfanylacetyl)iminobutanedioate.
What is the SMILES notation for diethyl 2-(2-phenylsulfanylacetyl)iminobutanedioate?
The canonical SMILES for diethyl 2-(2-phenylsulfanylacetyl)iminobutanedioate is CCOC(=O)C/C(=N\C(=O)CSc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-phenylsulfanylacetyl)iminobutanedioate?
The InChIKey is NOQFCNUZCHSENO-GHRIWEEISA-N. The full InChI is InChI=1S/C16H19NO5S/c1-3-21-15(19)10-13(16(20)22-4-2)17-14(18)11-23-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3/b17-13+.
What are the key properties of diethyl 2-(2-phenylsulfanylacetyl)iminobutanedioate?
diethyl 2-(2-phenylsulfanylacetyl)iminobutanedioate has a molecular weight of 337.40 g/mol, XLogP of 2.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-phenylsulfanylacetyl)iminobutanedioate is sourced from PubChem (CID 163812661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).